Information card for entry 2003085

Structure parameters

• Chemical name: Bis(4,8,12-trioxa-4,8,12,12c-tetrahydro-dibenzo[cd,mn]pyrenium) dithionate
• Formula: C38 H18 O12 S2
• Calculated formula: C38 H18 O12 S2
• SMILES: [C+]12c3c4cccc3Oc3cccc(c13)Oc1cccc(O4)c21.[O-]S(=O)(=O)S(=O)(=O)[O-].[C+]12c3c4cccc3Oc3cccc(c13)Oc1cccc(O4)c21
• Title of publication: The geometry and structural properties of the 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[cd,mn]pyrene system in the cationic state. Structures of a planar organic cation with various monovalent and divalent anions
• Authors of publication: Krebs, Frederik C.; Laursen, Bo W.; Johannsen, Ib; Faldt, André; Bechgaard, Klaus; Jacobsen, Claus S.; Thorup, Niels; Boubekeur, Kamal
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 410 - 423
• a: 8.63 ± 0.0017 Å
• b: 8.968 ± 0.0018 Å
• c: 9.876 ± 0.002 Å
• α: 97.91 ± 0.03°
• β: 102.37 ± 0.03°
• γ: 108.61 ± 0.03°
• Cell volume: 689.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No